6-Chloro-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-4-((3-fluorophenyl)amino)nicotinamide

ID: ALA4538251

PubChem CID: 155549559

Max Phase: Preclinical

Molecular Formula: C29H22ClFN4O4

Molecular Weight: 544.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NC(=O)c4cnc(Cl)cc4Nc4cccc(F)c4)cc3)c2cc1OC

Standard InChI:  InChI=1S/C29H22ClFN4O4/c1-37-26-13-21-23(14-27(26)38-2)32-11-10-25(21)39-20-8-6-18(7-9-20)35-29(36)22-16-33-28(30)15-24(22)34-19-5-3-4-17(31)12-19/h3-16H,1-2H3,(H,33,34)(H,35,36)

Standard InChI Key:  YIHJPWHTAZYQIH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538251

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 544.97

Molecular Weight (Monoisotopic): 544.1314

AlogP: 7.23

#Rotatable Bonds: 8

Polar Surface Area: 94.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.90

CX LogP: 6.90

CX LogD: 6.88

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.21

References

1. Qi B, Xu X, Yang Y, He H, Yue X..  (2019)  Optimization and biological evaluation of nicotinamide derivatives as Aurora kinase inhibitors.,  27  (17): [PMID:31307762] [10.1016/j.bmc.2019.07.016]

Source

Source(1):

• Scientific Literature